7TA6
Trimer-to-Monomer Disruption of Tumor Necrosis Factor-alpha (TNF-alpha) by unnatural alpha/beta-peptide-1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-D |
Synchrotron site | APS |
Beamline | 23-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-12-12 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.03323 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 143.774, 143.552, 76.888 |
Unit cell angles | 90.00, 97.85, 90.00 |
Refinement procedure
Resolution | 39.740 - 2.670 |
R-factor | 0.2463 |
Rwork | 0.245 |
R-free | 0.27270 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1TNF_A |
Data reduction software | XDS (Jan 31, 2020) |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 101.110 | 101.110 | 2.820 |
High resolution limit [Å] | 2.670 | 8.450 | 2.670 |
Rmerge | 0.117 | 0.052 | 1.789 |
Rmeas | 0.127 | 0.057 | 1.931 |
Rpim | 0.048 | 0.022 | 0.724 |
Total number of observations | 298842 | 8943 | 44479 |
Number of reflections | 43735 | 1411 | 6348 |
<I/σ(I)> | 9.5 | 25.8 | 1.1 |
Completeness [%] | 100.0 | 99.7 | 100 |
Redundancy | 6.8 | 6.3 | 7 |
CC(1/2) | 0.998 | 0.998 | 0.428 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 8.5 | 292 | 0.8 M potassium sodium tartrate, 0.1 M Tris HCl pH 8.5, 4% ethylene glycol |